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ID: ALA3189047
Max Phase: Preclinical
Molecular Formula: C25H20N6O5
Molecular Weight: 484.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3ccc(C(=O)NC#N)cc3)C2=O)cc1
Standard InChI: InChI=1S/C25H20N6O5/c1-36-20-10-6-17(7-11-20)28-22(32)14-31-24(34)21(29-25(31)35)13-19-3-2-12-30(19)18-8-4-16(5-9-18)23(33)27-15-26/h2-13H,14H2,1H3,(H,27,33)(H,28,32)(H,29,35)/b21-13-
Standard InChI Key: VEDNAUSPZVUTLX-BKUYFWCQSA-N
Associated Targets(Human)
POLK Tbio DNA polymerase kappa (8653 Activities)
POLH Tchem DNA polymerase eta (21678 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 484.47 | Molecular Weight (Monoisotopic): 484.1495 | AlogP: 2.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 145.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.49 | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):